REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kcr_1_K DATA FIRST_RESID 1 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.208 176.117 0.151 0.000 1.063 1 I CA 0.000 61.441 61.300 0.235 0.000 1.566 1 I CB 0.000 38.209 38.000 0.349 0.000 1.214 2 Q N 0.953 120.826 119.800 0.122 0.000 2.096 2 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 2 Q C 0.295 176.290 176.000 -0.009 0.000 0.982 2 Q CA 1.529 57.336 55.803 0.007 0.000 0.850 2 Q CB 0.184 28.855 28.738 -0.112 0.000 0.901 2 Q HN 0.581 nan 8.270 nan 0.000 0.422 3 E N 0.606 120.802 120.200 -0.007 0.000 2.319 3 E HA 0.033 4.384 4.350 0.000 0.000 0.268 3 E C 0.202 176.812 176.600 0.016 0.000 1.050 3 E CA -0.209 56.188 56.400 -0.004 0.000 0.878 3 E CB 1.026 30.721 29.700 -0.007 0.000 1.066 3 E HN 0.303 nan 8.360 nan 0.000 0.406 4 Q N -0.540 119.265 119.800 0.009 0.000 1.548 4 Q HA -0.258 4.083 4.340 0.000 0.000 0.362 4 Q C -0.328 175.681 176.000 0.015 0.000 0.909 4 Q CA 1.542 57.352 55.803 0.012 0.000 0.779 4 Q CB -2.179 26.569 28.738 0.017 0.000 3.939 4 Q HN 0.857 nan 8.270 nan 0.000 0.634 5 T N -0.226 114.339 114.554 0.019 0.000 0.541 5 T HA -0.058 4.292 4.350 0.000 0.000 0.774 5 T C -0.415 174.293 174.700 0.014 0.000 0.992 5 T CA 0.884 62.996 62.100 0.020 0.000 4.077 5 T CB -0.405 68.480 68.868 0.029 0.000 2.303 5 T HN 0.480 nan 8.240 nan 0.000 0.398 6 M N 2.295 121.903 119.600 0.013 0.000 2.204 6 M HA 0.578 5.058 4.480 0.000 0.000 0.293 6 M C -0.735 175.570 176.300 0.009 0.000 0.994 6 M CA -0.719 54.586 55.300 0.009 0.000 0.925 6 M CB 1.248 33.854 32.600 0.009 0.000 1.577 6 M HN 0.567 nan 8.290 nan 0.000 0.439 7 L N 2.677 123.903 121.223 0.005 0.000 2.332 7 L HA 0.616 4.956 4.340 0.000 0.000 0.269 7 L C 0.185 177.058 176.870 0.006 0.000 1.016 7 L CA -0.422 54.421 54.840 0.004 0.000 0.809 7 L CB 1.108 43.165 42.059 -0.002 0.000 1.280 7 L HN 0.545 nan 8.230 nan 0.000 0.447 8 N N -0.854 117.853 118.700 0.011 0.000 2.443 8 N HA 0.515 5.256 4.740 0.000 0.000 0.293 8 N C -1.136 174.387 175.510 0.022 0.000 1.159 8 N CA -0.617 52.444 53.050 0.018 0.000 0.904 8 N CB 1.739 40.241 38.487 0.025 0.000 1.214 8 N HN 0.189 nan 8.380 nan 0.000 0.513 9 V N 0.776 120.707 119.914 0.027 0.000 2.455 9 V HA 0.368 4.488 4.120 0.000 0.000 0.273 9 V C 0.727 176.865 176.094 0.074 0.000 1.045 9 V CA -0.651 61.662 62.300 0.021 0.000 0.976 9 V CB 0.446 32.267 31.823 -0.003 0.000 0.993 9 V HN 0.802 nan 8.190 nan 0.000 0.475 10 A N 4.379 127.237 122.820 0.064 0.000 3.197 10 A HA 0.531 4.851 4.320 0.000 0.000 0.263 10 A C 0.159 177.766 177.584 0.040 0.000 1.524 10 A CA -0.373 51.761 52.037 0.161 0.000 1.176 10 A CB -0.844 18.213 19.000 0.095 0.000 1.096 10 A HN 1.013 nan 8.150 nan 0.000 0.655 11 D N -2.358 117.946 120.400 -0.160 0.000 2.652 11 D HA 0.265 4.905 4.640 0.000 0.000 0.285 11 D C 0.799 176.590 176.300 -0.848 0.000 1.173 11 D CA -0.402 53.182 54.000 -0.693 0.000 0.981 11 D CB 0.342 40.893 40.800 -0.415 0.000 1.440 11 D HN -0.008 nan 8.370 nan 0.000 0.485 12 N N 0.138 118.165 118.700 -1.122 0.000 2.069 12 N HA -0.135 4.605 4.740 0.000 0.000 0.191 12 N C 0.065 175.508 175.510 -0.111 0.000 1.031 12 N CA 0.870 53.657 53.050 -0.438 0.000 0.852 12 N CB -1.000 37.361 38.487 -0.211 0.000 1.018 12 N HN 0.340 nan 8.380 nan 0.000 0.423 13 S N 0.020 115.628 115.700 -0.154 0.000 2.562 13 S HA 0.496 4.966 4.470 0.000 0.000 0.281 13 S C 0.931 175.506 174.600 -0.042 0.000 1.333 13 S CA 0.028 58.183 58.200 -0.075 0.000 1.052 13 S CB 0.236 63.386 63.200 -0.084 0.000 0.884 13 S HN 0.865 nan 8.310 nan 0.000 0.506 14 G N 1.185 109.977 108.800 -0.012 0.000 2.846 14 G HA2 0.351 4.311 3.960 0.000 0.000 0.660 14 G HA3 0.351 4.311 3.960 0.000 0.000 0.660 14 G C -0.389 174.525 174.900 0.024 0.000 1.464 14 G CA -0.316 44.784 45.100 -0.000 0.000 0.891 14 G HN 1.520 nan 8.290 nan 0.000 0.552 15 A N 0.240 123.072 122.820 0.021 0.000 2.493 15 A HA 1.040 5.360 4.320 0.000 0.000 0.300 15 A C 0.092 177.686 177.584 0.018 0.000 1.152 15 A CA 0.640 52.695 52.037 0.031 0.000 0.643 15 A CB 0.925 19.946 19.000 0.035 0.000 1.316 15 A HN 2.499 nan 8.150 nan 0.000 0.469 16 R N -1.240 119.271 120.500 0.018 0.000 3.286 16 R HA -0.100 4.241 4.340 0.000 0.000 0.524 16 R C -0.693 175.612 176.300 0.008 0.000 0.855 16 R CA 0.834 56.941 56.100 0.012 0.000 1.580 16 R CB -0.765 29.540 30.300 0.010 0.000 2.083 16 R HN 0.976 nan 8.270 nan 0.000 0.541 17 R N 0.664 121.168 120.500 0.006 0.000 2.585 17 R HA 0.256 4.596 4.340 0.000 0.000 0.275 17 R C 0.395 176.697 176.300 0.002 0.000 1.018 17 R CA 0.511 56.614 56.100 0.005 0.000 1.072 17 R CB 0.264 30.567 30.300 0.005 0.000 0.953 17 R HN 0.465 nan 8.270 nan 0.000 0.419 18 V N 0.641 120.555 119.914 0.000 0.000 2.697 18 V HA 0.372 4.493 4.120 0.000 0.000 0.300 18 V C -0.358 175.734 176.094 -0.004 0.000 1.115 18 V CA -1.224 61.074 62.300 -0.003 0.000 0.912 18 V CB 1.525 33.344 31.823 -0.007 0.000 1.024 18 V HN 0.772 nan 8.190 nan 0.000 0.431 19 M N 3.504 123.102 119.600 -0.004 0.000 2.209 19 M HA 0.709 5.189 4.480 0.000 0.000 0.355 19 M C 0.030 176.326 176.300 -0.007 0.000 1.171 19 M CA -0.117 55.182 55.300 -0.002 0.000 1.069 19 M CB 1.419 34.019 32.600 -0.000 0.000 1.622 19 M HN 0.702 nan 8.290 nan 0.000 0.459 20 C N 5.412 124.709 119.300 -0.005 0.000 2.644 20 C HA 0.484 4.944 4.460 0.000 0.000 0.417 20 C C 1.138 176.121 174.990 -0.012 0.000 1.304 20 C CA -0.267 58.745 59.018 -0.010 0.000 2.035 20 C CB -0.628 27.108 27.740 -0.007 0.000 2.673 20 C HN 1.049 nan 8.230 nan 0.000 0.602 21 I N 1.003 121.561 120.570 -0.020 0.000 4.557 21 I HA 0.547 4.717 4.170 0.000 0.000 0.333 21 I C -0.232 175.864 176.117 -0.035 0.000 1.332 21 I CA 0.219 61.505 61.300 -0.023 0.000 1.240 21 I CB -0.510 37.479 38.000 -0.018 0.000 1.312 21 I HN 0.491 nan 8.210 nan 0.000 0.457 22 K N 0.691 121.067 120.400 -0.041 0.000 2.578 22 K HA 0.521 4.841 4.320 0.000 0.000 0.263 22 K C -1.845 174.724 176.600 -0.052 0.000 0.973 22 K CA -0.224 56.030 56.287 -0.055 0.000 0.909 22 K CB 1.781 34.254 32.500 -0.045 0.000 1.326 22 K HN -0.096 nan 8.250 nan 0.000 0.440 23 V N 6.042 125.915 119.914 -0.069 0.000 2.368 23 V HA 0.302 4.423 4.120 0.000 0.000 0.266 23 V C 0.134 176.192 176.094 -0.059 0.000 1.045 23 V CA -0.578 61.689 62.300 -0.056 0.000 0.899 23 V CB 0.812 32.601 31.823 -0.057 0.000 1.006 23 V HN 0.629 nan 8.190 nan 0.000 0.470 24 L N 6.071 127.270 121.223 -0.040 0.000 2.415 24 L HA 0.618 4.959 4.340 0.000 0.000 0.269 24 L C 0.823 177.680 176.870 -0.022 0.000 1.244 24 L CA 0.253 55.074 54.840 -0.032 0.000 1.113 24 L CB -0.268 41.779 42.059 -0.021 0.000 1.352 24 L HN 0.847 nan 8.230 nan 0.000 0.433 25 G N 0.582 109.364 108.800 -0.030 0.000 2.270 25 G HA2 0.444 4.405 3.960 0.000 0.000 0.295 25 G HA3 0.444 4.405 3.960 0.000 0.000 0.295 25 G C -0.472 174.409 174.900 -0.032 0.000 1.732 25 G CA -0.208 44.882 45.100 -0.016 0.000 0.909 25 G HN 0.605 nan 8.290 nan 0.000 0.730 26 G N 0.423 109.216 108.800 -0.013 0.000 3.307 26 G HA2 0.219 4.180 3.960 0.000 0.000 0.686 26 G HA3 0.219 4.180 3.960 0.000 0.000 0.686 26 G C 0.964 175.851 174.900 -0.021 0.000 0.983 26 G CA 0.367 45.460 45.100 -0.013 0.000 0.804 26 G HN 1.669 nan 8.290 nan 0.000 0.531 27 S N 1.114 116.824 115.700 0.017 0.000 2.370 27 S HA -0.100 4.370 4.470 0.000 0.000 0.226 27 S C 1.343 175.995 174.600 0.086 0.000 1.033 27 S CA 1.708 59.932 58.200 0.039 0.000 1.011 27 S CB -0.048 63.182 63.200 0.050 0.000 0.852 27 S HN 0.929 nan 8.310 nan 0.000 0.457 28 H N -0.543 118.518 119.070 -0.014 0.000 3.234 28 H HA 0.250 4.806 4.556 0.000 0.000 0.253 28 H C -0.123 175.179 175.328 -0.043 0.000 1.171 28 H CA -0.248 55.780 56.048 -0.033 0.000 0.990 28 H CB 0.280 30.025 29.762 -0.029 0.000 2.344 28 H HN 0.132 nan 8.280 nan 0.000 0.713 29 R N 2.425 122.941 120.500 0.026 0.000 2.399 29 R HA 0.021 4.361 4.340 0.000 0.000 0.324 29 R C 0.733 176.974 176.300 -0.097 0.000 1.030 29 R CA -0.026 56.087 56.100 0.022 0.000 0.984 29 R CB 0.229 30.562 30.300 0.055 0.000 0.961 29 R HN 0.400 nan 8.270 nan 0.000 0.433 30 R N 3.227 123.590 120.500 -0.229 0.000 2.702 30 R HA 0.135 4.475 4.340 0.000 0.000 0.314 30 R C -0.869 174.790 176.300 -1.069 0.000 1.152 30 R CA -0.203 55.574 56.100 -0.538 0.000 1.097 30 R CB 0.214 30.264 30.300 -0.416 0.000 1.343 30 R HN 0.385 nan 8.270 nan 0.000 0.575 31 Y N -0.674 119.616 120.300 -0.016 0.000 2.805 31 Y HA 0.658 5.208 4.550 0.000 0.000 0.323 31 Y C 0.484 176.375 175.900 -0.016 0.000 1.279 31 Y CA -0.965 57.130 58.100 -0.009 0.000 1.103 31 Y CB 1.089 39.551 38.460 0.004 0.000 1.324 31 Y HN 0.070 nan 8.280 nan 0.000 0.498 32 A N -0.135 122.783 122.820 0.163 0.000 2.951 32 A HA 0.930 5.250 4.320 0.000 0.000 0.239 32 A C -0.165 177.471 177.584 0.087 0.000 1.623 32 A CA -0.083 52.001 52.037 0.078 0.000 0.868 32 A CB 0.221 19.255 19.000 0.056 0.000 1.712 32 A HN 1.175 nan 8.150 nan 0.000 0.558 33 G N -2.587 106.243 108.800 0.049 0.000 2.556 33 G HA2 0.492 4.452 3.960 0.000 0.000 0.294 33 G HA3 0.492 4.452 3.960 0.000 0.000 0.294 33 G C -1.458 173.453 174.900 0.018 0.000 1.516 33 G CA -0.429 44.699 45.100 0.045 0.000 0.824 33 G HN 0.927 nan 8.290 nan 0.000 0.535 34 V N 2.068 121.995 119.914 0.022 0.000 2.409 34 V HA 0.468 4.588 4.120 0.000 0.000 0.270 34 V C 1.487 177.576 176.094 -0.007 0.000 1.019 34 V CA 2.297 64.597 62.300 -0.000 0.000 1.066 34 V CB 0.069 31.907 31.823 0.026 0.000 1.021 34 V HN 2.151 nan 8.190 nan 0.000 0.476 35 G N 4.628 113.384 108.800 -0.073 0.000 3.180 35 G HA2 -0.148 3.813 3.960 0.000 0.000 0.197 35 G HA3 -0.148 3.813 3.960 0.000 0.000 0.197 35 G C -0.125 174.702 174.900 -0.122 0.000 1.149 35 G CA -0.384 44.656 45.100 -0.099 0.000 0.847 35 G HN 0.604 nan 8.290 nan 0.000 0.469 36 D N 2.188 122.559 120.400 -0.049 0.000 2.493 36 D HA 0.402 5.042 4.640 0.000 0.000 0.240 36 D C 1.135 177.402 176.300 -0.055 0.000 1.142 36 D CA 0.357 54.341 54.000 -0.026 0.000 0.872 36 D CB 0.820 41.615 40.800 -0.008 0.000 1.173 36 D HN 0.815 nan 8.370 nan 0.000 0.467 37 I N 0.473 121.023 120.570 -0.034 0.000 2.428 37 I HA 0.500 4.671 4.170 0.000 0.000 0.289 37 I C -0.236 175.866 176.117 -0.025 0.000 1.019 37 I CA -0.653 60.625 61.300 -0.036 0.000 1.351 37 I CB 0.670 38.660 38.000 -0.017 0.000 1.412 37 I HN 0.287 nan 8.210 nan 0.000 0.513 38 I N 2.301 122.853 120.570 -0.030 0.000 2.644 38 I HA 0.499 4.669 4.170 0.000 0.000 0.291 38 I C -0.843 175.257 176.117 -0.027 0.000 1.180 38 I CA -1.150 60.132 61.300 -0.029 0.000 1.040 38 I CB 1.833 39.815 38.000 -0.030 0.000 1.255 38 I HN 0.506 nan 8.210 nan 0.000 0.422 39 K N 5.001 125.385 120.400 -0.027 0.000 2.416 39 K HA 0.477 4.797 4.320 0.000 0.000 0.283 39 K C -0.973 175.612 176.600 -0.024 0.000 1.037 39 K CA 0.259 56.532 56.287 -0.023 0.000 0.995 39 K CB 0.461 32.947 32.500 -0.023 0.000 0.938 39 K HN 0.685 nan 8.250 nan 0.000 0.475 40 I N 1.972 122.529 120.570 -0.021 0.000 3.002 40 I HA 0.431 4.601 4.170 0.000 0.000 0.310 40 I C -0.925 175.182 176.117 -0.017 0.000 1.087 40 I CA -0.638 60.650 61.300 -0.020 0.000 1.017 40 I CB 2.459 40.445 38.000 -0.023 0.000 1.226 40 I HN 0.498 nan 8.210 nan 0.000 0.443 41 T N 5.905 120.451 114.554 -0.014 0.000 2.965 41 T HA 0.410 4.760 4.350 0.000 0.000 0.306 41 T C -0.320 174.374 174.700 -0.010 0.000 0.991 41 T CA -0.370 61.723 62.100 -0.012 0.000 1.001 41 T CB 0.757 69.619 68.868 -0.010 0.000 0.984 41 T HN 0.181 nan 8.240 nan 0.000 0.446 42 I N 3.714 124.278 120.570 -0.011 0.000 2.826 42 I HA 0.055 4.226 4.170 0.000 0.000 0.295 42 I C 1.179 177.293 176.117 -0.006 0.000 1.213 42 I CA 0.769 62.063 61.300 -0.009 0.000 1.436 42 I CB 0.329 38.323 38.000 -0.009 0.000 1.348 42 I HN 0.788 nan 8.210 nan 0.000 0.570 43 K N 4.818 125.215 120.400 -0.004 0.000 2.556 43 K HA 0.241 4.561 4.320 0.000 0.000 0.201 43 K C -0.167 176.432 176.600 -0.001 0.000 1.423 43 K CA 0.174 56.460 56.287 -0.003 0.000 1.010 43 K CB 1.134 33.633 32.500 -0.002 0.000 1.409 43 K HN 0.697 nan 8.250 nan 0.000 0.538 44 E N 0.145 120.344 120.200 -0.000 0.000 2.321 44 E HA 0.600 4.950 4.350 0.000 0.000 0.278 44 E C -1.721 174.880 176.600 0.002 0.000 0.902 44 E CA -0.839 55.562 56.400 0.002 0.000 0.758 44 E CB 2.344 32.046 29.700 0.003 0.000 1.213 44 E HN 0.312 nan 8.360 nan 0.000 0.426 45 A N 1.739 124.561 122.820 0.003 0.000 2.586 45 A HA 0.589 4.909 4.320 0.000 0.000 0.290 45 A C -0.786 176.802 177.584 0.006 0.000 1.086 45 A CA -0.964 51.075 52.037 0.004 0.000 0.665 45 A CB 0.484 19.484 19.000 -0.000 0.000 1.279 45 A HN 0.696 nan 8.150 nan 0.000 0.423 46 I N -0.878 119.698 120.570 0.009 0.000 2.948 46 I HA 0.303 4.473 4.170 0.000 0.000 0.290 46 I C -1.727 174.394 176.117 0.007 0.000 1.226 46 I CA -1.037 60.269 61.300 0.011 0.000 1.413 46 I CB 0.448 38.458 38.000 0.016 0.000 1.352 46 I HN 0.411 nan 8.210 nan 0.000 0.597 47 P HA 0.081 nan 4.420 nan 0.000 0.238 47 P C 0.979 178.282 177.300 0.004 0.000 1.183 47 P CA 0.638 63.741 63.100 0.004 0.000 0.813 47 P CB 0.327 32.030 31.700 0.004 0.000 0.944 48 R N 0.045 120.548 120.500 0.005 0.000 2.280 48 R HA 0.261 4.601 4.340 0.000 0.000 0.195 48 R C 1.387 177.689 176.300 0.003 0.000 0.935 48 R CA 0.232 56.335 56.100 0.005 0.000 1.033 48 R CB -0.608 29.697 30.300 0.007 0.000 0.964 48 R HN 0.129 nan 8.270 nan 0.000 0.489 49 G N 1.020 109.822 108.800 0.003 0.000 2.448 49 G HA2 0.281 4.242 3.960 0.000 0.000 0.285 49 G HA3 0.281 4.242 3.960 0.000 0.000 0.285 49 G C -0.509 174.390 174.900 -0.002 0.000 1.176 49 G CA -0.388 44.711 45.100 -0.001 0.000 0.852 49 G HN -0.107 nan 8.290 nan 0.000 0.530 50 K N 0.544 120.941 120.400 -0.005 0.000 2.805 50 K HA 0.426 4.747 4.320 0.000 0.000 0.227 50 K C -0.364 176.232 176.600 -0.006 0.000 1.207 50 K CA -0.198 56.086 56.287 -0.005 0.000 1.153 50 K CB 0.603 33.100 32.500 -0.005 0.000 1.688 50 K HN 0.481 nan 8.250 nan 0.000 0.467 51 V N -2.811 117.100 119.914 -0.006 0.000 3.147 51 V HA 0.559 4.679 4.120 0.000 0.000 0.299 51 V C 0.082 176.173 176.094 -0.004 0.000 1.302 51 V CA -0.970 61.327 62.300 -0.006 0.000 1.015 51 V CB 2.456 34.274 31.823 -0.009 0.000 1.086 51 V HN 0.275 nan 8.190 nan 0.000 0.437 52 K N 1.125 121.523 120.400 -0.003 0.000 3.164 52 K HA 0.345 4.665 4.320 0.000 0.000 0.214 52 K C -0.221 176.378 176.600 -0.002 0.000 1.957 52 K CA 0.212 56.498 56.287 -0.002 0.000 1.446 52 K CB 0.943 33.442 32.500 -0.001 0.000 2.272 52 K HN 0.901 nan 8.250 nan 0.000 0.592 53 K N -1.288 119.110 120.400 -0.003 0.000 2.578 53 K HA 0.533 4.853 4.320 0.000 0.000 0.287 53 K C 0.156 176.754 176.600 -0.004 0.000 1.010 53 K CA -0.317 55.968 56.287 -0.003 0.000 0.889 53 K CB 1.794 34.293 32.500 -0.002 0.000 1.514 53 K HN 0.122 nan 8.250 nan 0.000 0.424 54 G N 0.339 109.136 108.800 -0.005 0.000 2.184 54 G HA2 -0.194 3.767 3.960 0.000 0.000 0.264 54 G HA3 -0.194 3.767 3.960 0.000 0.000 0.264 54 G C -0.851 174.046 174.900 -0.006 0.000 0.975 54 G CA 0.654 45.751 45.100 -0.005 0.000 0.642 54 G HN 0.727 nan 8.290 nan 0.000 0.536 55 D N 0.138 120.534 120.400 -0.007 0.000 2.177 55 D HA 0.538 5.178 4.640 0.000 0.000 0.247 55 D C -0.130 176.164 176.300 -0.010 0.000 1.063 55 D CA -0.223 53.772 54.000 -0.008 0.000 0.867 55 D CB 2.444 43.238 40.800 -0.009 0.000 1.168 55 D HN 0.103 nan 8.370 nan 0.000 0.445 56 V N 3.276 123.184 119.914 -0.010 0.000 2.483 56 V HA 0.468 4.589 4.120 0.000 0.000 0.297 56 V C 0.201 176.287 176.094 -0.013 0.000 1.027 56 V CA -0.489 61.804 62.300 -0.012 0.000 0.855 56 V CB 1.475 33.291 31.823 -0.010 0.000 0.995 56 V HN 0.445 nan 8.190 nan 0.000 0.424 57 L N 3.452 124.666 121.223 -0.016 0.000 2.363 57 L HA 0.741 5.082 4.340 0.000 0.000 0.239 57 L C -0.858 176.000 176.870 -0.020 0.000 1.172 57 L CA -1.149 53.681 54.840 -0.017 0.000 1.126 57 L CB 2.193 44.240 42.059 -0.020 0.000 1.616 57 L HN 0.441 nan 8.230 nan 0.000 0.457 58 K N -0.621 119.764 120.400 -0.025 0.000 2.536 58 K HA 0.879 5.199 4.320 0.000 0.000 0.269 58 K C -1.515 175.059 176.600 -0.044 0.000 0.965 58 K CA -0.562 55.706 56.287 -0.032 0.000 0.860 58 K CB 2.613 35.097 32.500 -0.027 0.000 1.423 58 K HN 0.645 nan 8.250 nan 0.000 0.438 59 A N 0.293 123.076 122.820 -0.061 0.000 2.588 59 A HA 0.743 5.064 4.320 0.000 0.000 0.290 59 A C -1.788 175.723 177.584 -0.122 0.000 1.136 59 A CA -0.720 51.265 52.037 -0.086 0.000 0.681 59 A CB 1.737 20.694 19.000 -0.072 0.000 1.282 59 A HN 0.423 nan 8.150 nan 0.000 0.421 60 V N 0.601 120.409 119.914 -0.177 0.000 2.495 60 V HA 0.695 4.816 4.120 0.000 0.000 0.298 60 V C -0.490 175.504 176.094 -0.166 0.000 1.031 60 V CA -0.464 61.696 62.300 -0.232 0.000 0.871 60 V CB 1.268 32.819 31.823 -0.453 0.000 0.988 60 V HN 1.464 nan 8.190 nan 0.000 0.432 61 V N 6.901 126.743 119.914 -0.121 0.000 2.863 61 V HA 0.623 4.743 4.120 0.000 0.000 0.307 61 V C 0.262 176.300 176.094 -0.093 0.000 1.061 61 V CA 0.763 63.012 62.300 -0.085 0.000 1.024 61 V CB 1.948 33.744 31.823 -0.044 0.000 1.049 61 V HN 0.875 nan 8.190 nan 0.000 0.471 62 V N 4.680 124.539 119.914 -0.091 0.000 4.775 62 V HA 0.412 4.532 4.120 0.000 0.000 0.152 62 V C 0.831 176.835 176.094 -0.150 0.000 1.073 62 V CA -0.266 61.962 62.300 -0.120 0.000 1.342 62 V CB -0.037 31.702 31.823 -0.140 0.000 1.910 62 V HN 0.784 nan 8.190 nan 0.000 0.522 63 R N 0.747 121.094 120.500 -0.254 0.000 2.541 63 R HA 0.634 4.975 4.340 0.000 0.000 0.263 63 R C -0.867 175.396 176.300 -0.062 0.000 1.112 63 R CA 0.260 56.093 56.100 -0.444 0.000 1.170 63 R CB 1.055 30.883 30.300 -0.787 0.000 1.167 63 R HN 0.671 nan 8.270 nan 0.000 0.582 64 T N -1.758 112.930 114.554 0.223 0.000 3.105 64 T HA 0.161 4.511 4.350 0.000 0.000 0.321 64 T C 0.293 175.161 174.700 0.279 0.000 1.135 64 T CA -1.044 61.206 62.100 0.250 0.000 1.053 64 T CB 2.052 71.071 68.868 0.251 0.000 1.133 64 T HN 0.578 nan 8.240 nan 0.000 0.463 65 K N 1.828 122.312 120.400 0.140 0.000 2.026 65 K HA -0.028 4.292 4.320 0.000 0.000 0.208 65 K C 1.599 178.237 176.600 0.063 0.000 1.048 65 K CA 1.260 57.604 56.287 0.095 0.000 0.929 65 K CB 0.007 32.539 32.500 0.054 0.000 0.713 65 K HN 0.556 nan 8.250 nan 0.000 0.439 66 K N -0.008 120.422 120.400 0.049 0.000 2.458 66 K HA 0.038 4.358 4.320 0.000 0.000 0.194 66 K C 0.240 176.842 176.600 0.003 0.000 1.024 66 K CA 0.439 56.733 56.287 0.011 0.000 1.108 66 K CB 0.209 32.708 32.500 -0.001 0.000 0.846 66 K HN 0.481 nan 8.250 nan 0.000 0.518 67 G N 0.272 109.101 108.800 0.048 0.000 2.598 67 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 67 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 67 G C -0.414 174.508 174.900 0.037 0.000 1.302 67 G CA -0.289 44.793 45.100 -0.031 0.000 0.903 67 G HN 0.401 nan 8.290 nan 0.000 0.575 68 V N -2.724 117.143 119.914 -0.079 0.000 3.167 68 V HA 1.088 5.208 4.120 0.000 0.000 0.310 68 V C -0.243 175.808 176.094 -0.071 0.000 1.207 68 V CA 0.039 62.344 62.300 0.008 0.000 1.059 68 V CB 1.846 33.748 31.823 0.132 0.000 1.079 68 V HN 2.224 nan 8.190 nan 0.000 0.446 69 R N 0.679 121.163 120.500 -0.027 0.000 2.824 69 R HA 0.784 5.124 4.340 0.000 0.000 0.267 69 R C -0.985 175.309 176.300 -0.010 0.000 1.035 69 R CA -0.875 55.203 56.100 -0.036 0.000 0.887 69 R CB 1.619 31.895 30.300 -0.040 0.000 1.262 69 R HN 0.968 nan 8.270 nan 0.000 0.487 70 R N 0.404 120.897 120.500 -0.011 0.000 4.066 70 R HA 0.361 4.702 4.340 0.000 0.000 0.183 70 R C -1.879 174.420 176.300 -0.002 0.000 0.838 70 R CA -0.375 55.726 56.100 0.002 0.000 0.615 70 R CB 0.378 30.685 30.300 0.012 0.000 1.595 70 R HN 0.514 nan 8.270 nan 0.000 0.355 71 P HA -0.039 nan 4.420 nan 0.000 0.222 71 P C -0.062 177.236 177.300 -0.003 0.000 1.153 71 P CA 1.579 64.679 63.100 0.001 0.000 0.798 71 P CB -0.040 31.661 31.700 0.002 0.000 0.796 72 D N -1.931 118.465 120.400 -0.007 0.000 2.388 72 D HA 0.273 4.914 4.640 0.000 0.000 0.221 72 D C 1.113 177.406 176.300 -0.012 0.000 1.133 72 D CA -0.089 53.906 54.000 -0.009 0.000 0.831 72 D CB -0.682 40.112 40.800 -0.009 0.000 0.962 72 D HN 0.157 nan 8.370 nan 0.000 0.502 73 G N 0.187 108.980 108.800 -0.012 0.000 2.137 73 G HA2 -0.250 3.711 3.960 0.000 0.000 0.237 73 G HA3 -0.250 3.711 3.960 0.000 0.000 0.237 73 G C 0.129 175.014 174.900 -0.025 0.000 1.002 73 G CA 0.152 45.242 45.100 -0.016 0.000 0.702 73 G HN 0.687 nan 8.290 nan 0.000 0.515 74 S N -0.922 114.762 115.700 -0.026 0.000 2.457 74 S HA 0.687 5.157 4.470 0.000 0.000 0.289 74 S C 0.160 174.728 174.600 -0.054 0.000 1.163 74 S CA -0.220 57.958 58.200 -0.036 0.000 1.078 74 S CB 2.758 65.940 63.200 -0.031 0.000 0.987 74 S HN 1.540 nan 8.310 nan 0.000 0.482 75 V N 5.067 124.938 119.914 -0.071 0.000 2.427 75 V HA 0.546 4.666 4.120 0.000 0.000 0.286 75 V C -0.728 175.272 176.094 -0.157 0.000 1.034 75 V CA -1.044 61.193 62.300 -0.105 0.000 0.893 75 V CB 0.712 32.480 31.823 -0.091 0.000 0.982 75 V HN 0.927 nan 8.190 nan 0.000 0.452 76 I N 7.596 128.011 120.570 -0.259 0.000 2.359 76 I HA 0.484 4.655 4.170 0.000 0.000 0.284 76 I C 0.325 176.081 176.117 -0.601 0.000 1.018 76 I CA -0.536 60.504 61.300 -0.433 0.000 1.173 76 I CB 1.185 38.827 38.000 -0.597 0.000 1.326 76 I HN 0.544 nan 8.210 nan 0.000 0.462 77 R N 5.469 125.742 120.500 -0.378 0.000 2.316 77 R HA 0.374 4.714 4.340 0.000 0.000 0.314 77 R C -0.741 175.347 176.300 -0.353 0.000 1.069 77 R CA -0.206 55.719 56.100 -0.291 0.000 0.959 77 R CB 0.604 30.833 30.300 -0.118 0.000 0.987 77 R HN 0.333 nan 8.270 nan 0.000 0.446 78 F N 0.920 120.869 119.950 -0.000 0.000 2.380 78 F HA 0.072 4.599 4.527 0.000 0.000 0.325 78 F C 1.133 176.933 175.800 -0.001 0.000 1.136 78 F CA -0.406 57.595 58.000 0.001 0.000 1.171 78 F CB 0.594 39.596 39.000 0.004 0.000 1.230 78 F HN 0.299 nan 8.300 nan 0.000 0.554 79 D N 2.230 122.758 120.400 0.214 0.000 2.344 79 D HA 0.320 4.961 4.640 0.000 0.000 0.253 79 D C 0.692 177.062 176.300 0.116 0.000 1.255 79 D CA 0.830 54.900 54.000 0.116 0.000 0.894 79 D CB 0.533 41.379 40.800 0.075 0.000 1.067 79 D HN 0.779 nan 8.370 nan 0.000 0.492 80 G N 3.796 112.655 108.800 0.097 0.000 2.645 80 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 80 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 80 G C -0.285 174.662 174.900 0.078 0.000 1.322 80 G CA -0.682 44.460 45.100 0.071 0.000 0.898 80 G HN 0.587 nan 8.290 nan 0.000 0.573 81 N N 0.358 119.079 118.700 0.034 0.000 2.296 81 N HA 0.588 5.328 4.740 0.000 0.000 0.294 81 N C 0.142 175.639 175.510 -0.022 0.000 1.033 81 N CA 0.065 53.118 53.050 0.005 0.000 0.839 81 N CB 1.995 40.488 38.487 0.009 0.000 1.395 81 N HN 1.051 nan 8.380 nan 0.000 0.479 82 A N 0.998 123.777 122.820 -0.069 0.000 2.302 82 A HA 0.712 5.032 4.320 0.000 0.000 0.285 82 A C 0.265 177.815 177.584 -0.057 0.000 1.105 82 A CA -0.378 51.624 52.037 -0.059 0.000 0.816 82 A CB 0.215 19.155 19.000 -0.100 0.000 1.067 82 A HN 0.855 nan 8.150 nan 0.000 0.489 83 C N -1.006 118.269 119.300 -0.042 0.000 3.285 83 C HA 0.917 5.377 4.460 0.000 0.000 0.320 83 C C -0.729 174.219 174.990 -0.070 0.000 1.411 83 C CA -0.785 58.195 59.018 -0.064 0.000 1.429 83 C CB 0.852 28.560 27.740 -0.054 0.000 1.812 83 C HN 0.782 nan 8.230 nan 0.000 0.454 84 V N 1.379 121.235 119.914 -0.096 0.000 2.777 84 V HA 0.435 4.555 4.120 0.000 0.000 0.306 84 V C -0.392 175.637 176.094 -0.107 0.000 1.112 84 V CA -0.310 61.927 62.300 -0.106 0.000 0.917 84 V CB 1.691 33.446 31.823 -0.114 0.000 1.018 84 V HN 0.886 nan 8.190 nan 0.000 0.426 85 L N 4.987 126.158 121.223 -0.088 0.000 2.417 85 L HA 0.591 4.931 4.340 0.000 0.000 0.268 85 L C -0.628 176.203 176.870 -0.066 0.000 1.158 85 L CA -0.173 54.624 54.840 -0.072 0.000 0.819 85 L CB 0.588 42.612 42.059 -0.059 0.000 1.112 85 L HN 0.400 nan 8.230 nan 0.000 0.458 86 L N 2.073 123.263 121.223 -0.055 0.000 2.455 86 L HA 0.362 4.702 4.340 0.000 0.000 0.264 86 L C -0.333 176.522 176.870 -0.024 0.000 0.968 86 L CA -0.740 54.076 54.840 -0.040 0.000 0.827 86 L CB 2.251 44.279 42.059 -0.052 0.000 1.317 86 L HN 0.592 nan 8.230 nan 0.000 0.407 87 N N 0.560 119.254 118.700 -0.010 0.000 2.178 87 N HA -0.017 4.723 4.740 0.000 0.000 0.217 87 N C 0.142 175.650 175.510 -0.003 0.000 1.342 87 N CA 0.330 53.377 53.050 -0.005 0.000 0.884 87 N CB 0.254 38.743 38.487 0.003 0.000 1.105 87 N HN 0.521 nan 8.380 nan 0.000 0.444 88 N N -0.818 117.880 118.700 -0.002 0.000 2.177 88 N HA 0.087 4.828 4.740 0.000 0.000 0.218 88 N C -0.477 175.036 175.510 0.004 0.000 1.182 88 N CA -0.126 52.924 53.050 -0.000 0.000 0.882 88 N CB 0.078 38.562 38.487 -0.004 0.000 1.052 88 N HN 0.521 nan 8.380 nan 0.000 0.519 89 N N -1.339 117.365 118.700 0.006 0.000 2.145 89 N HA 0.077 4.817 4.740 0.000 0.000 0.219 89 N C 0.304 175.821 175.510 0.011 0.000 1.266 89 N CA 0.220 53.274 53.050 0.007 0.000 0.902 89 N CB 0.756 39.245 38.487 0.003 0.000 1.078 89 N HN 0.066 nan 8.380 nan 0.000 0.513 90 S N -1.251 114.459 115.700 0.017 0.000 2.475 90 S HA 0.131 4.602 4.470 0.000 0.000 0.270 90 S C 0.243 174.868 174.600 0.041 0.000 1.026 90 S CA -0.164 58.050 58.200 0.024 0.000 1.437 90 S CB 1.029 64.241 63.200 0.019 0.000 1.215 90 S HN 0.033 nan 8.310 nan 0.000 0.648 91 E N 1.100 121.322 120.200 0.036 0.000 3.221 91 E HA -0.242 4.108 4.350 0.000 0.000 0.410 91 E C -0.522 176.107 176.600 0.049 0.000 1.531 91 E CA 1.978 58.404 56.400 0.044 0.000 1.285 91 E CB -1.581 28.168 29.700 0.082 0.000 1.542 91 E HN 0.663 nan 8.360 nan 0.000 0.482 92 Q N -0.960 118.899 119.800 0.099 0.000 3.242 92 Q HA -0.102 4.238 4.340 0.000 0.000 0.024 92 Q C -2.611 173.429 176.000 0.066 0.000 1.714 92 Q CA 0.880 56.744 55.803 0.102 0.000 0.238 92 Q CB -1.723 27.049 28.738 0.057 0.000 0.593 92 Q HN 0.304 nan 8.270 nan 0.000 0.322 93 P HA 0.182 nan 4.420 nan 0.000 0.262 93 P C -0.239 177.056 177.300 -0.008 0.000 1.182 93 P CA 0.655 63.769 63.100 0.023 0.000 0.761 93 P CB 0.333 32.054 31.700 0.037 0.000 0.795 94 I N 1.790 122.339 120.570 -0.036 0.000 2.656 94 I HA 0.644 4.814 4.170 0.000 0.000 0.292 94 I C 0.016 176.089 176.117 -0.074 0.000 1.144 94 I CA -0.834 60.438 61.300 -0.046 0.000 1.038 94 I CB 2.434 40.410 38.000 -0.039 0.000 1.244 94 I HN 0.538 nan 8.210 nan 0.000 0.420 95 G N 2.944 111.691 108.800 -0.088 0.000 2.992 95 G HA2 -0.113 3.847 3.960 0.000 0.000 0.677 95 G HA3 -0.113 3.847 3.960 0.000 0.000 0.677 95 G C 0.032 174.831 174.900 -0.169 0.000 1.191 95 G CA -0.224 44.796 45.100 -0.134 0.000 1.178 95 G HN 0.664 nan 8.290 nan 0.000 0.506 96 T N 1.688 116.148 114.554 -0.156 0.000 2.652 96 T HA -0.067 4.284 4.350 0.000 0.000 0.267 96 T C 1.547 176.139 174.700 -0.179 0.000 1.039 96 T CA 1.331 63.352 62.100 -0.131 0.000 1.153 96 T CB -0.007 68.804 68.868 -0.095 0.000 0.863 96 T HN 0.543 nan 8.240 nan 0.000 0.428 97 R N 1.673 121.990 120.500 -0.304 0.000 2.593 97 R HA 0.359 4.699 4.340 0.000 0.000 0.282 97 R C -0.657 175.248 176.300 -0.658 0.000 1.300 97 R CA -0.161 55.720 56.100 -0.365 0.000 1.221 97 R CB -0.268 29.852 30.300 -0.300 0.000 1.157 97 R HN 0.433 nan 8.270 nan 0.000 0.555 98 I N 3.643 124.029 120.570 -0.307 0.000 2.505 98 I HA 0.009 4.179 4.170 0.000 0.000 0.287 98 I C 0.014 176.112 176.117 -0.031 0.000 1.104 98 I CA 0.295 61.464 61.300 -0.219 0.000 1.387 98 I CB 0.065 38.006 38.000 -0.098 0.000 1.404 98 I HN 0.153 nan 8.210 nan 0.000 0.528 99 F N 4.405 124.335 119.950 -0.033 0.000 2.399 99 F HA 0.619 5.147 4.527 0.000 0.000 0.334 99 F C 1.085 176.859 175.800 -0.043 0.000 1.097 99 F CA -0.677 57.304 58.000 -0.032 0.000 1.076 99 F CB 0.901 39.883 39.000 -0.031 0.000 1.162 99 F HN 0.710 nan 8.300 nan 0.000 0.495 100 G N 3.199 112.106 108.800 0.179 0.000 2.801 100 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 100 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 100 G C -2.884 172.034 174.900 0.030 0.000 1.385 100 G CA -1.449 43.686 45.100 0.059 0.000 0.894 100 G HN 0.492 nan 8.290 nan 0.000 0.562 101 P HA 0.311 nan 4.420 nan 0.000 0.264 101 P C 0.189 177.436 177.300 -0.089 0.000 1.173 101 P CA 0.855 63.938 63.100 -0.027 0.000 0.761 101 P CB 0.618 32.310 31.700 -0.014 0.000 0.794 102 V N -0.549 119.319 119.914 -0.077 0.000 2.733 102 V HA 0.571 4.691 4.120 0.000 0.000 0.306 102 V C 0.025 176.075 176.094 -0.073 0.000 1.084 102 V CA -0.957 61.279 62.300 -0.106 0.000 0.905 102 V CB 1.141 32.931 31.823 -0.055 0.000 1.010 102 V HN 0.627 nan 8.190 nan 0.000 0.424 103 T N 1.570 116.061 114.554 -0.106 0.000 2.937 103 T HA 0.173 4.524 4.350 0.000 0.000 0.316 103 T C 1.265 175.998 174.700 0.056 0.000 1.079 103 T CA 0.277 62.371 62.100 -0.010 0.000 1.131 103 T CB 0.677 69.556 68.868 0.019 0.000 1.000 103 T HN 1.109 nan 8.240 nan 0.000 0.549 104 R N 1.463 122.021 120.500 0.096 0.000 2.280 104 R HA -0.049 4.292 4.340 0.000 0.000 0.207 104 R C 0.791 177.140 176.300 0.081 0.000 1.043 104 R CA 0.749 56.899 56.100 0.083 0.000 1.006 104 R CB -0.461 29.890 30.300 0.085 0.000 0.885 104 R HN 0.716 nan 8.270 nan 0.000 0.467 105 E N 1.193 121.448 120.200 0.092 0.000 2.516 105 E HA 0.004 4.355 4.350 0.000 0.000 0.199 105 E C 1.586 178.252 176.600 0.109 0.000 1.069 105 E CA 0.397 56.852 56.400 0.091 0.000 0.876 105 E CB -0.031 29.726 29.700 0.095 0.000 0.843 105 E HN 0.417 nan 8.360 nan 0.000 0.530 106 L N 0.115 121.415 121.223 0.129 0.000 2.640 106 L HA 0.151 4.491 4.340 0.000 0.000 0.230 106 L C 0.662 177.662 176.870 0.216 0.000 1.123 106 L CA -0.143 54.835 54.840 0.230 0.000 0.900 106 L CB 0.255 42.452 42.059 0.231 0.000 1.146 106 L HN -0.217 nan 8.230 nan 0.000 0.484 107 R N 0.477 121.033 120.500 0.094 0.000 2.488 107 R HA 0.003 4.343 4.340 0.000 0.000 0.306 107 R C 1.031 177.300 176.300 -0.053 0.000 1.271 107 R CA 0.279 56.391 56.100 0.021 0.000 1.022 107 R CB 0.099 30.412 30.300 0.022 0.000 1.054 107 R HN 0.243 nan 8.270 nan 0.000 0.500 108 S N 0.575 116.167 115.700 -0.180 0.000 2.741 108 S HA 0.034 4.505 4.470 0.000 0.000 0.245 108 S C 0.148 174.574 174.600 -0.290 0.000 1.083 108 S CA -0.523 57.481 58.200 -0.327 0.000 0.873 108 S CB 0.395 63.101 63.200 -0.823 0.000 0.814 108 S HN 0.506 nan 8.310 nan 0.000 0.476 109 E N 0.891 120.933 120.200 -0.263 0.000 2.340 109 E HA -0.134 4.217 4.350 0.000 0.000 0.240 109 E C 0.105 176.582 176.600 -0.206 0.000 1.154 109 E CA 0.855 57.155 56.400 -0.167 0.000 0.717 109 E CB -1.905 27.738 29.700 -0.095 0.000 1.250 109 E HN 0.732 nan 8.360 nan 0.000 0.386 110 K N -1.406 118.776 120.400 -0.363 0.000 2.608 110 K HA 0.208 4.528 4.320 0.000 0.000 0.214 110 K C 0.313 176.730 176.600 -0.304 0.000 1.469 110 K CA 0.118 56.203 56.287 -0.337 0.000 1.012 110 K CB 0.564 32.803 32.500 -0.435 0.000 1.211 110 K HN 0.136 nan 8.250 nan 0.000 0.627 111 F N 1.218 121.162 119.950 -0.010 0.000 2.668 111 F HA 0.120 4.647 4.527 0.001 0.000 0.301 111 F C 1.153 176.944 175.800 -0.015 0.000 1.106 111 F CA -0.792 57.199 58.000 -0.014 0.000 1.289 111 F CB -0.100 38.891 39.000 -0.016 0.000 1.006 111 F HN -0.180 nan 8.300 nan 0.000 0.535 112 M N 0.560 120.179 119.600 0.033 0.000 2.371 112 M HA -0.406 4.074 4.480 0.000 0.000 0.249 112 M C 1.693 178.015 176.300 0.037 0.000 1.021 112 M CA 1.831 57.136 55.300 0.008 0.000 1.033 112 M CB -1.558 31.035 32.600 -0.012 0.000 1.370 112 M HN 0.091 nan 8.290 nan 0.000 0.417 113 K N -0.238 120.189 120.400 0.045 0.000 2.127 113 K HA -0.132 4.189 4.320 0.000 0.000 0.208 113 K C 2.176 178.799 176.600 0.039 0.000 1.047 113 K CA 1.882 58.189 56.287 0.033 0.000 0.927 113 K CB -0.513 32.001 32.500 0.023 0.000 0.716 113 K HN 0.474 nan 8.250 nan 0.000 0.450 114 I N 1.122 121.736 120.570 0.073 0.000 2.277 114 I HA -0.117 4.054 4.170 0.000 0.000 0.243 114 I C 0.945 177.104 176.117 0.069 0.000 1.094 114 I CA 0.560 61.901 61.300 0.068 0.000 1.393 114 I CB 0.282 38.332 38.000 0.083 0.000 1.078 114 I HN 0.076 nan 8.210 nan 0.000 0.417 115 I N -0.136 120.488 120.570 0.090 0.000 2.664 115 I HA 0.259 4.430 4.170 0.000 0.000 0.291 115 I C 0.443 176.580 176.117 0.034 0.000 1.120 115 I CA 0.325 61.662 61.300 0.062 0.000 1.503 115 I CB -1.015 37.023 38.000 0.063 0.000 1.506 115 I HN 0.269 nan 8.210 nan 0.000 0.621 116 S N 0.947 116.665 115.700 0.031 0.000 2.551 116 S HA 0.177 4.647 4.470 0.000 0.000 0.236 116 S C -0.093 174.519 174.600 0.020 0.000 0.915 116 S CA -0.433 57.779 58.200 0.020 0.000 1.525 116 S CB -0.290 62.918 63.200 0.014 0.000 1.256 116 S HN 0.296 nan 8.310 nan 0.000 0.641 117 L N 3.121 124.358 121.223 0.024 0.000 2.410 117 L HA 0.684 5.024 4.340 0.000 0.000 0.273 117 L C 1.545 178.429 176.870 0.022 0.000 1.152 117 L CA 0.668 55.520 54.840 0.021 0.000 0.855 117 L CB 0.702 42.772 42.059 0.018 0.000 1.129 117 L HN 0.359 nan 8.230 nan 0.000 0.463 118 A N 6.705 129.538 122.820 0.023 0.000 1.902 118 A HA -0.037 4.283 4.320 0.000 0.000 0.217 118 A C -0.416 177.183 177.584 0.026 0.000 1.181 118 A CA 1.493 53.544 52.037 0.023 0.000 0.623 118 A CB -1.706 17.307 19.000 0.022 0.000 0.818 118 A HN 0.839 nan 8.150 nan 0.000 0.443 119 P HA 0.022 nan 4.420 nan 0.000 0.222 119 P C 0.266 177.585 177.300 0.031 0.000 1.153 119 P CA 0.987 64.104 63.100 0.030 0.000 0.798 119 P CB 0.260 31.978 31.700 0.031 0.000 0.796 120 E N -1.303 118.912 120.200 0.026 0.000 2.388 120 E HA 0.344 4.694 4.350 0.000 0.000 0.280 120 E C -1.310 175.305 176.600 0.026 0.000 1.019 120 E CA -0.643 55.776 56.400 0.033 0.000 0.806 120 E CB 2.368 32.093 29.700 0.042 0.000 1.246 120 E HN -0.344 nan 8.360 nan 0.000 0.443 121 V N 0.000 119.934 119.914 0.033 0.000 2.409 121 V HA 0.000 4.120 4.120 0.000 0.000 0.244 121 V CA 0.000 62.321 62.300 0.034 0.000 1.235 121 V CB 0.000 31.843 31.823 0.034 0.000 1.184 121 V HN 0.000 nan 8.190 nan 0.000 0.556